2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 520639
• 分子式: C23H34ClN5O2
• 平均质量: 448.00136
• 单一同位素质量: 447.24010303
• SMILES: n1c(noc1CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H34ClN5O2/c1-17(2)28-10-7-20(8-11-28)29-13-12-27(15-21(29)9-14-30)16-22-25-23(26-31-22)18-3-5-19(24)6-4-18/h3-6,17,20-21,30H,7-16H2,1-2H3
• InChIKey: PMGWBVBRYPBUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9183117
• LogD (pH = 7.4): 0.66889304
• Log P: 2.8751352
• 摩尔折射率: 136.2562 cm^3
• 极化性: 48.947174 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.98
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 6